ID: ALA4784581

Max Phase: Preclinical

Molecular Formula: C27H48NO9P

Molecular Weight: 561.65

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCOC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OP(=O)(O)OC[C@H](N)C(=O)O

Standard InChI:  InChI=1S/C27H48NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-22-24(21-34-20-4-2)37-38(32,33)36-23-25(28)27(30)31/h2,11-12,24-25H,3,5-10,13-23,28H2,1H3,(H,30,31)(H,32,33)/b12-11-/t24-,25+/m1/s1

Standard InChI Key:  AOYCQVPRMOKATB-MMHKTWFYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 561.65

Molecular Weight (Monoisotopic): 561.3067

AlogP: 5.13

#Rotatable Bonds: 26

Polar Surface Area: 154.61

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.43

CX Basic pKa: 9.38

CX LogP: 3.97

CX LogD: 0.99

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.04

Np Likeness Score: 0.67

References

1. Nakamura S,Sayama M,Uwamizu A,Jung S,Ikubo M,Otani Y,Kano K,Omi J,Inoue A,Aoki J,Ohwada T.  (2020)  Non-naturally Occurring Regio Isomer of Lysophosphatidylserine Exhibits Potent Agonistic Activity toward G Protein-Coupled Receptors.,  63  (17): [PMID:32787112] [10.1021/acs.jmedchem.0c01126]

Source

Source(1):

• Scientific Literature